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High-throughput calculation screening for new silicon allotropes with monoclinic symmetry
A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations. The new allotropes include 13 with a direct or quasi-direct band gap and 12 with metallic characteristics, and the rest are indirect...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10324479/ https://www.ncbi.nlm.nih.gov/pubmed/37335767 http://dx.doi.org/10.1107/S2052252523004207 |